logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC05415183

 MMsINC code: MMs00037188
Type: Neutral
Formula: C22H28N4O4S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C22H28N4O4S/c1-3-15-14-26(10-8-16(15)13-19(27)25-21-23-9-11-31-21)22(29)24-18-7-5-6-17(12-18)20(28)30-4-2/h5-7,9,11-12,15-16H,3-4,8,10,13-14H2,1-2H3,(H,24,29)(H,23,25,27)/t15-,16-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=80.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.556 g/mol  logS: -4.72656  SlogP: 4.2286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033833  Sterimol/B1: 2.21313  Sterimol/B2: 2.50522  Sterimol/B3: 4.96124
  Sterimol/B4: 10.4063  Sterimol/L: 23.1238 
 
 Surface and Volume Properties
  Accessible surface: 743.661  Positive charged surface: 497.887  Negative charged surface: 245.774  Volume: 415.5
  Hydrophobic surface: 566.913  Hydrophilic surface: 176.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.